3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one

C20H12Cl2F4N3O2S+ — CID 50940004

About 3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one

3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one (PubChem CID 50940004) has the molecular formula C20H12Cl2F4N3O2S+ and a molecular weight of 505.30 g/mol. Its IUPAC name is 3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one.

Molecular Properties

• Compound Name: 3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
• PubChem CID: 50940004
• Molecular Formula: C20H12Cl2F4N3O2S+
• Molecular Weight: 505.30 g/mol
• Exact Mass: 504.00
• IUPAC Name: 3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one
• SMILES: Cc1cccn2c(=O)c(-c3cc(C(F)(F)F)cc(Cl)c3F)c(O)[n+](Cc3cnc(Cl)s3)c12
• InChI: InChI=1S/C20H11Cl2F4N3O2S/c1-9-3-2-4-28-16(9)29(8-11-7-27-19(22)32-11)18(31)14(17(28)30)12-5-10(20(24,25)26)6-13(21)15(12)23/h2-7H,8H2,1H3/p+1
• InChIKey: FXKKFJNEOXZJQE-UHFFFAOYSA-O
• XLogP: 5.24
• TPSA: 58.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.30
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?

The IUPAC name of 3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one (CID 50940004) is 3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one.

What is the SMILES notation for 3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?

The canonical SMILES for 3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one is Cc1cccn2c(=O)c(-c3cc(C(F)(F)F)cc(Cl)c3F)c(O)[n+](Cc3cnc(Cl)s3)c12.

What is the InChIKey of 3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?

The InChIKey is FXKKFJNEOXZJQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H11Cl2F4N3O2S/c1-9-3-2-4-28-16(9)29(8-11-7-27-19(22)32-11)18(31)14(17(28)30)12-5-10(20(24,25)26)6-13(21)15(12)23/h2-7H,8H2,1H3/p+1.

What are the key properties of 3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one?

3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one has a molecular weight of 505.30 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-hydroxy-9-methylpyrido[1,2-a]pyrimidin-1-ium-4-one is sourced from PubChem (CID 50940004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).